Geometry & MOs

Info

ID:

133453

PubChem CID:

51529677

Reduced:

BrFO2N4C26H29 (1)

Stoich.:

ABC2D4E26F29 (1)

Weight, g/mol:

526.13797

ΔHf, kcal/mol:

-43.09

Dipole, Da:

11.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.916617

Charge, e:

 0

Chem-info

IUPAC name:

N-[(E)-[5-bromo-2-oxo-1-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-ylidene]amino]-4-fluorobenzamide

Drug info:

PubChemData

Smile

C[C@@]12C[C@@H](CC(C1)(C)C)[NH+](C2)CN3C4=C(C=C(C=C4)Br)/C(=N\NC(=O)C5=CC=C(C=C5)F)/C3=O

DOS

IR

Vibrations